Information card for entry 7715851

Structure parameters

• Formula: C22 H28 Cl3 Fe N4 O6
• Calculated formula: C22 H28 Cl3 Fe N4 O6
• SMILES: [Fe]1234(Oc5c(C=[N]1CC[NH]2CC)cc(Cl)cc5)Oc1ccc(Cl)cc1C=[N]4CC[NH]3CC.Cl(=O)(=O)(=O)[O-]
• Title of publication: The role of intermolecular interactions in [Fe(X-salEen)₂]ClO₄ spin crossover complexes.
• Authors of publication: Bento, Marcos A.; Gomes, Tiago; Martins, Frederico F.; Gil, Adrià; Ferreira, Liliana P.; Barroso, Sónia; Gomes, Clara S. B.; Garcia, Yann; Martinho, Paulo N.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 20
• Pages of publication: 8791 - 8802
• a: 9.9911 ± 0.001 Å
• b: 23.03 ± 0.002 Å
• c: 12.0882 ± 0.0011 Å
• α: 90°
• β: 103.748 ± 0.004°
• γ: 90°
• Cell volume: 2701.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1431
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1458
• Weighted residual factors for all reflections included in the refinement: 0.1553
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No